3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid

C20H23N5O6 — CID 70062293

About 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid

3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid (PubChem CID 70062293) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
• PubChem CID: 70062293
• Molecular Formula: C20H23N5O6
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.16
• IUPAC Name: 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
• SMILES: COc1ccc(CCC(=O)O)c(O)c1NC(=O)CNC(=O)c1cccc(/N=C/NN)c1
• InChI: InChI=1S/C20H23N5O6/c1-31-15-7-5-12(6-8-17(27)28)19(29)18(15)25-16(26)10-22-20(30)13-3-2-4-14(9-13)23-11-24-21/h2-5,7,9,11,29H,6,8,10,21H2,1H3,(H,22,30)(H,23,24)(H,25,26)(H,27,28)
• InChIKey: GCJOGQXKXGAZEP-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid?

The IUPAC name of 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid (CID 70062293) is 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid is COc1ccc(CCC(=O)O)c(O)c1NC(=O)CNC(=O)c1cccc(/N=C/NN)c1.

What is the InChIKey of 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid?

The InChIKey is GCJOGQXKXGAZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-31-15-7-5-12(6-8-17(27)28)19(29)18(15)25-16(26)10-22-20(30)13-3-2-4-14(9-13)23-11-24-21/h2-5,7,9,11,29H,6,8,10,21H2,1H3,(H,22,30)(H,23,24)(H,25,26)(H,27,28).

What are the key properties of 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid?

3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid has a molecular weight of 429.43 g/mol, XLogP of 0.91, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 70062293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).